[(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate

C33H48O7 — CID 163100977

IUPAC[(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)C=C[C@@H](O)[C@@]3([C@H](O)CC[C@@](C)(C4CCC5(CCCC5)CC4)[C@H]13)[C@@]2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C33H48O7/c1-21(34)40-24-19-29(2)13-9-25(35)33(32(29,38)17-6-22-18-27(37)39-20-22)26(36)10-14-30(3,28(24)33)23-7-15-31(16-8-23)11-4-5-12-31/h9,13,18,23-26,28,35-36,38H,4-8,10-12,14-17,19-20H2,1-3H3/t24-,25-,26-,28+,29+,30+,32-,33+/m1/s1
InChIKeyBIAOHTXFSASICJ-YTQHEGKASA-N
MW556.74 g/mol
LogP4.77
Rot. Bonds5

About [(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate

[(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate (PubChem CID 163100977) has the molecular formula C33H48O7 and a molecular weight of 556.74 g/mol. Its IUPAC name is [(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
PubChem CID163100977
Molecular FormulaC33H48O7
Molecular Weight556.74 g/mol
Exact Mass556.34
IUPAC Name[(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)C=C[C@@H](O)[C@@]3([C@H](O)CC[C@@](C)(C4CCC5(CCCC5)CC4)[C@H]13)[C@@]2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C33H48O7/c1-21(34)40-24-19-29(2)13-9-25(35)33(32(29,38)17-6-22-18-27(37)39-20-22)26(36)10-14-30(3,28(24)33)23-7-15-31(16-8-23)11-4-5-12-31/h9,13,18,23-26,28,35-36,38H,4-8,10-12,14-17,19-20H2,1-3H3/t24-,25-,26-,28+,29+,30+,32-,33+/m1/s1
InChIKeyBIAOHTXFSASICJ-YTQHEGKASA-N
XLogP4.77
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.74
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate with MolForge

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Related Compounds

[5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 162837932
[(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162832687
[(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 162829370
[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 162950305
[(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate
CID 162838423
[(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate
CID 163099828
[(1R,3R,4R,4aS,8S,8aS)-8-cyclopentyl-4-hydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162833744
[4,5-dihydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162935093
[(1R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 59101580
(1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 162918034
(1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 162929979
[2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate
CID 163101903

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
The IUPAC name of [(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate (CID 163100977) is [(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate.
What is the SMILES notation for [(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
The canonical SMILES for [(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate is CC(=O)O[C@@H]1C[C@]2(C)C=C[C@@H](O)[C@@]3([C@H](O)CC[C@@](C)(C4CCC5(CCCC5)CC4)[C@H]13)[C@@]2(O)CCC1=CC(=O)OC1.
What is the InChIKey of [(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
The InChIKey is BIAOHTXFSASICJ-YTQHEGKASA-N. The full InChI is InChI=1S/C33H48O7/c1-21(34)40-24-19-29(2)13-9-25(35)33(32(29,38)17-6-22-18-27(37)39-20-22)26(36)10-14-30(3,28(24)33)23-7-15-31(16-8-23)11-4-5-12-31/h9,13,18,23-26,28,35-36,38H,4-8,10-12,14-17,19-20H2,1-3H3/t24-,25-,26-,28+,29+,30+,32-,33+/m1/s1.
What are the key properties of [(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
[(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate has a molecular weight of 556.74 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate is sourced from PubChem (CID 163100977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).